!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 Supported species : Cu Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 20.218135624136238 Forces: 1 -7.93111933e+00 -6.67866465e+00 -1.04181803e+01 2 -1.06473595e+01 1.91178218e+01 -9.38821512e+00 3 1.49753263e+00 -8.68280655e+00 1.06266711e+01 4 -1.04183938e+01 4.27976645e+00 -1.26917184e+00 5 1.74721023e+01 -2.02705704e+01 -4.92464556e+00 6 5.09719231e+00 9.67714188e-01 -6.73667730e+00 7 3.01533650e+00 -2.97326442e+01 -3.05954650e+01 8 -9.44530161e+00 -8.04569881e+00 5.91923142e+00 9 -5.85394288e+00 -9.19849693e+00 -1.41568740e+01 10 -5.14965327e+00 1.39878515e+01 -1.74701357e+01 11 3.76365146e+00 -1.09262844e+01 -2.92096207e+00 12 -9.40816180e+00 1.63207661e+01 2.10299447e+00 13 -1.17328211e+01 -1.26498506e+01 -4.33408479e+01 14 7.15718384e+00 1.14901155e+01 -9.02067009e+00 15 3.57968379e+01 -1.31304981e+01 1.46942772e+01 16 1.43718131e+00 3.10647000e+01 1.50546353e+01 17 -1.37442507e+01 -1.10923342e+01 -5.87340682e+00 18 1.39063678e+01 8.86514290e+00 2.53649728e+00 19 6.48307678e+00 -8.57405337e+00 6.98474051e+00 20 -5.14954898e+00 7.01592320e+00 7.44771161e+00 21 -1.22379615e+01 -8.50284338e+00 7.07546573e+00 22 1.72717453e+01 2.78061718e+01 1.93633518e+01 23 4.50432574e+00 -2.86479910e+00 8.06868903e+00 24 -2.37567675e+00 3.09269831e+00 3.16626849e+00 25 -1.54465209e+01 -3.35997732e+00 1.74674084e+01 26 -7.22713274e+00 1.63861859e+01 -8.35362491e+00 27 1.53553972e+01 -3.56317410e+01 8.09484633e+00 28 -2.89891311e+01 2.46041501e+01 2.52672747e+00 29 -6.51434613e+00 -1.36509646e+01 4.45422252e+00 30 7.43058182e+00 1.41792562e+01 4.02995006e+00 31 1.38002525e+01 -8.99341239e+00 1.14630584e+01 32 8.28255670e+00 1.28073761e+01 1.33921296e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 20.218135624136238 Forces: 1 -7.93111933e+00 -6.67866465e+00 -1.04181803e+01 2 -1.06473595e+01 1.91178218e+01 -9.38821512e+00 3 1.49753263e+00 -8.68280655e+00 1.06266711e+01 4 -1.04183938e+01 4.27976645e+00 -1.26917184e+00 5 1.74721023e+01 -2.02705704e+01 -4.92464556e+00 6 5.09719231e+00 9.67714188e-01 -6.73667730e+00 7 3.01533650e+00 -2.97326442e+01 -3.05954650e+01 8 -9.44530161e+00 -8.04569881e+00 5.91923142e+00 9 -5.85394288e+00 -9.19849693e+00 -1.41568740e+01 10 -5.14965327e+00 1.39878515e+01 -1.74701357e+01 11 3.76365146e+00 -1.09262844e+01 -2.92096207e+00 12 -9.40816180e+00 1.63207661e+01 2.10299447e+00 13 -1.17328211e+01 -1.26498506e+01 -4.33408479e+01 14 7.15718384e+00 1.14901155e+01 -9.02067009e+00 15 3.57968379e+01 -1.31304981e+01 1.46942772e+01 16 1.43718131e+00 3.10647000e+01 1.50546353e+01 17 -1.37442507e+01 -1.10923342e+01 -5.87340682e+00 18 1.39063678e+01 8.86514290e+00 2.53649728e+00 19 6.48307678e+00 -8.57405337e+00 6.98474051e+00 20 -5.14954898e+00 7.01592320e+00 7.44771161e+00 21 -1.22379615e+01 -8.50284338e+00 7.07546573e+00 22 1.72717453e+01 2.78061718e+01 1.93633518e+01 23 4.50432574e+00 -2.86479910e+00 8.06868903e+00 24 -2.37567675e+00 3.09269831e+00 3.16626849e+00 25 -1.54465209e+01 -3.35997732e+00 1.74674084e+01 26 -7.22713274e+00 1.63861859e+01 -8.35362491e+00 27 1.53553972e+01 -3.56317410e+01 8.09484633e+00 28 -2.89891311e+01 2.46041501e+01 2.52672747e+00 29 -6.51434613e+00 -1.36509646e+01 4.45422252e+00 30 7.43058182e+00 1.41792562e+01 4.02995006e+00 31 1.38002525e+01 -8.99341239e+00 1.14630584e+01 32 8.28255670e+00 1.28073761e+01 1.33921296e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -73.45698302829615 Forces: 1 -3.74499812e+00 -3.02487974e+00 -4.03826473e+00 2 1.92778311e+00 4.60990997e+00 -3.38759835e+00 3 2.24156549e+00 -4.08924148e+00 2.36426614e+00 4 -3.43561873e+00 -7.92931800e-01 1.53867732e+00 5 3.48392614e+00 -2.82002333e+00 -1.77113725e+00 6 7.50035457e-01 -1.56483504e-02 -6.34586266e-01 7 1.69020707e+00 -2.36148529e+00 -1.33087408e+00 8 -1.50245506e+00 1.78105981e+00 -2.65175102e+00 9 -4.06034212e+00 5.00421613e-01 -4.88479981e+00 10 -9.99269363e-02 2.47444657e+00 -2.63745153e+00 11 2.37770739e+00 -4.67337387e+00 1.44403788e+00 12 -4.74720312e+00 3.74454730e+00 -1.04130931e+00 13 -3.45210008e+00 -3.83064705e+00 -5.34028034e+00 14 4.86053127e+00 4.56366072e+00 -2.54224025e+00 15 5.32074156e+00 -2.59410137e+00 -1.25191531e+00 16 -5.44407292e-01 6.35109437e+00 1.35817067e+00 17 -3.60830825e+00 -2.97999942e+00 1.51594191e-02 18 1.92224464e+00 4.39754378e+00 -3.33143741e+00 19 1.84519069e+00 -5.58163804e+00 4.47461374e+00 20 -4.47664527e+00 2.64073809e+00 2.75303403e+00 21 -9.19878462e-01 -3.88695285e+00 -5.64086105e-01 22 3.83119806e+00 -3.51234517e+00 1.24549114e+00 23 3.34950537e+00 -1.71455022e+00 9.10929800e-01 24 3.27216999e-01 4.03798356e+00 2.28252263e+00 25 -2.68793546e+00 2.15803933e-01 4.04450242e+00 26 2.48403610e+00 3.01393237e+00 2.40612203e+00 27 1.03844301e+00 -1.62862472e+00 1.16456366e+00 28 -2.71874420e+00 1.08475597e+00 6.59966532e-01 29 -6.57934460e+00 -3.70266003e+00 2.41645959e+00 30 5.44210649e+00 5.97681909e+00 -2.15438947e+00 31 2.16026721e+00 -2.50803928e+00 5.16905078e+00 32 -2.47479837e+00 4.32442490e+00 3.31455344e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -73.45698302829615 Forces: 1 -3.74499812e+00 -3.02487974e+00 -4.03826473e+00 2 1.92778311e+00 4.60990997e+00 -3.38759835e+00 3 2.24156549e+00 -4.08924148e+00 2.36426614e+00 4 -3.43561873e+00 -7.92931800e-01 1.53867732e+00 5 3.48392614e+00 -2.82002333e+00 -1.77113725e+00 6 7.50035457e-01 -1.56483504e-02 -6.34586266e-01 7 1.69020707e+00 -2.36148529e+00 -1.33087408e+00 8 -1.50245506e+00 1.78105981e+00 -2.65175102e+00 9 -4.06034212e+00 5.00421613e-01 -4.88479981e+00 10 -9.99269363e-02 2.47444657e+00 -2.63745153e+00 11 2.37770739e+00 -4.67337387e+00 1.44403788e+00 12 -4.74720312e+00 3.74454730e+00 -1.04130931e+00 13 -3.45210008e+00 -3.83064705e+00 -5.34028034e+00 14 4.86053127e+00 4.56366072e+00 -2.54224025e+00 15 5.32074156e+00 -2.59410137e+00 -1.25191531e+00 16 -5.44407292e-01 6.35109437e+00 1.35817067e+00 17 -3.60830825e+00 -2.97999942e+00 1.51594191e-02 18 1.92224464e+00 4.39754378e+00 -3.33143741e+00 19 1.84519069e+00 -5.58163804e+00 4.47461374e+00 20 -4.47664527e+00 2.64073809e+00 2.75303403e+00 21 -9.19878462e-01 -3.88695285e+00 -5.64086105e-01 22 3.83119806e+00 -3.51234517e+00 1.24549114e+00 23 3.34950537e+00 -1.71455022e+00 9.10929800e-01 24 3.27216999e-01 4.03798356e+00 2.28252263e+00 25 -2.68793546e+00 2.15803933e-01 4.04450242e+00 26 2.48403610e+00 3.01393237e+00 2.40612203e+00 27 1.03844301e+00 -1.62862472e+00 1.16456366e+00 28 -2.71874420e+00 1.08475597e+00 6.59966532e-01 29 -6.57934460e+00 -3.70266003e+00 2.41645959e+00 30 5.44210649e+00 5.97681909e+00 -2.15438947e+00 31 2.16026721e+00 -2.50803928e+00 5.16905078e+00 32 -2.47479837e+00 4.32442490e+00 3.31455344e+00 MIXED STRUCTURE (pbc=False)-- Species = Cu Ni (Configuration in file "config-F-CuNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 28.152555768227828 Forces: 1 -4.36351868e+00 -7.30314152e+00 -9.19051914e+00 2 -1.31639614e+01 6.68844667e+00 -2.82588725e+01 3 5.90285676e+00 -2.56512585e+01 4.75380349e+00 4 -3.91852166e+01 2.68833349e+01 -1.13956132e+01 5 1.27183245e+01 -1.41238458e+01 -1.19033730e+01 6 7.21245230e+00 3.52673948e-01 -6.13116645e+00 7 4.39410402e+00 -6.49215689e+00 -6.59014119e-01 8 4.01824637e+01 2.95316833e+00 -8.95107786e+00 9 -5.33989324e+00 -2.85073402e+00 -4.46392734e+00 10 1.08607684e+01 6.42624661e+00 -1.23597903e+01 11 -1.24062774e+01 1.79034865e+00 -1.66422395e+01 12 -1.21292688e+01 2.07180941e+00 1.08536560e+01 13 1.09147304e+00 9.17341898e+00 -9.99039431e+00 14 2.24208609e+01 2.92307644e+00 -2.12408609e+01 15 1.07036463e+01 -7.94407104e+00 -9.53397406e+00 16 -1.92135920e+01 1.00411490e+01 1.59115257e+01 17 -1.58001724e+01 -1.70665122e+01 7.35614412e+00 18 -9.02373954e+00 -1.49046293e+00 2.89672513e+01 19 1.08486814e+01 -1.18448141e+01 1.88535979e+01 20 -6.74096322e+00 -8.32523261e+00 1.67294596e+01 21 -1.01462674e+01 -2.93893595e+01 -1.44189375e+01 22 3.31196775e+01 2.56815613e+01 -2.99402520e+01 23 1.50727248e+01 -2.24666444e+01 1.68286723e+01 24 -2.83761750e+01 1.69920565e+01 4.02613273e+01 25 -1.49601438e+01 5.14182723e+00 -1.72379939e+01 26 -1.36897370e+01 1.88814622e+01 -9.31017110e+00 27 7.07357219e+00 -4.18078443e-01 6.98978796e+00 28 -7.01143684e+00 8.85529821e+00 1.08331589e+01 29 1.18081310e+01 -8.55415248e+00 1.28323685e+01 30 3.29294445e+00 1.74867616e+01 1.63915280e-01 31 1.42349410e+00 -6.05721999e+00 9.91865506e+00 32 1.34241879e+01 7.63504438e+00 2.03748540e+01 MIXED STRUCTURE (pbc=True)-- Species = Cu Ni (Configuration in file "config-T-CuNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 55.05149277918087 Forces: 1 -2.05860498e+01 1.16237978e+01 -5.80431517e+00 2 -1.24268047e+01 5.55454097e+00 -2.43436474e+01 3 5.79548673e+00 -1.50657260e+01 1.18020081e+01 4 -3.70365780e+01 2.98508268e+01 -1.10892148e+01 5 1.52809601e+01 -6.67118598e+00 -1.18320183e+01 6 5.25865502e+00 2.78219481e-01 -2.97608849e+00 7 1.04673504e+00 -3.76940253e+00 -5.70289001e-01 8 4.16469130e+01 4.08396414e+00 -9.21168857e+00 9 -4.60932490e+00 -1.19393775e+00 -8.23915331e-01 10 2.22872932e+01 -2.06373128e+01 -5.44720605e+00 11 -1.22751388e+01 1.61956591e+00 -1.64675578e+01 12 -9.64459048e+00 -1.21040572e+00 8.52940513e+00 13 1.16436691e+01 1.07935955e+01 9.01446622e-01 14 2.37120398e+01 3.57102117e-01 -2.33858334e+01 15 5.60629771e+00 -8.18224331e+00 -1.10226604e+01 16 -1.81769087e+01 2.10525742e-01 1.59340511e+01 17 -1.20907131e+01 -1.65927858e+01 7.68613700e+00 18 -8.38440169e+00 -1.13171676e+00 2.89356332e+01 19 9.32715242e+00 4.31993185e+00 1.10803652e+01 20 -3.43381718e+00 -7.44476747e+00 1.37658553e+01 21 -1.02585430e+01 -2.50659118e+01 -1.33732296e+01 22 2.92486865e+01 2.64282084e+01 -2.93578885e+01 23 1.11966383e+01 -2.23628126e+01 1.86889794e+01 24 -2.79864402e+01 1.78434479e+01 3.66633241e+01 25 -6.12255591e+00 3.27471167e+00 -1.98958151e+01 26 -1.31418489e+01 1.41441980e+01 -1.04453121e+01 27 -1.23277933e+00 -1.05301814e+00 -6.20288901e+00 28 -8.59164560e+00 4.01576479e+00 5.19058731e+00 29 1.22613325e+01 -8.50308354e+00 1.29988497e+01 30 -1.51036263e-01 1.31342844e+01 1.30009496e+00 31 -1.19833852e+01 -6.03656555e+00 1.10001793e+01 32 2.38207023e+01 -2.61180960e+00 1.77726526e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==20823== Memcheck, a memory error detector ==20823== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==20823== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==20823== Command: python runner2.py EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 ==20823== ==20963== Warning: invalid file descriptor 4096 in syscall close() ==20963== Warning: invalid file descriptor 4097 in syscall close() ==20963== Warning: invalid file descriptor 4098 in syscall close() ==20963== Warning: invalid file descriptor 4099 in syscall close() ==20963== Use --log-fd= to select an alternative log fd. ==20963== Warning: invalid file descriptor 4100 in syscall close() ==20963== Warning: invalid file descriptor 4101 in syscall close() ==20823== ==20823== HEAP SUMMARY: ==20823== in use at exit: 2,203,207 bytes in 1,644 blocks ==20823== total heap usage: 87,923 allocs, 86,279 frees, 171,249,896 bytes allocated ==20823== ==20823== LEAK SUMMARY: ==20823== definitely lost: 0 bytes in 0 blocks ==20823== indirectly lost: 0 bytes in 0 blocks ==20823== possibly lost: 198,622 bytes in 101 blocks ==20823== still reachable: 2,004,553 bytes in 1,542 blocks ==20823== suppressed: 32 bytes in 1 blocks ==20823== Rerun with --leak-check=full to see details of leaked memory ==20823== ==20823== For lists of detected and suppressed errors, rerun with: -s ==20823== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 9088 from 546) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected.